2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride

• ChemBase ID: 152088
• Molecular Formular: C14H19ClO3S
• Molecular Mass: 302.81686
• Monoisotopic Mass: 302.07434315
• SMILES: Cc1c(c(c(c2c1OC(CC2)(C)C)C)S(=O)(=O)Cl)C
• Canonical SMILES: Cc1c2OC(C)(C)CCc2c(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C14H19ClO3S/c1-8-9(2)13(19(15,16)17)10(3)11-6-7-14(4,5)18-12(8)11/h6-7H2,1-5H3
• InChIKey: UXUOVYKDMGFUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-sulfonyl chloride
• IUPAC Traditional name: 2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-sulfonyl chloride
• Synonyms: Pmc-Cl; 3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-sulfonyl chloride; 2,2,5,7,8-Pentamethyl-chromane-6-sulfonyl chloride; 3,4-二氢-2,2,5,7,8-五甲基-2H-1-苯并吡喃-6-磺酰氯; 2,2,5,7,8-五甲基苯并二氢吡喃-6-磺酰氯

Database IDs

• CAS Number: 112160-39-1
• MDL Number: MFCD00065693
• Beilstein Number: 4488701
• PubChem SID: 24855529; 162246233
• PubChem CID: 4374440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.483751
• LogD (pH = 7.4): 4.483751
• Log P: 4.483751
• Molar Refractivity: 78.8066 cm^3
• Polarizability: 30.752337 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C14H19ClO3S

DETAILS

Sigma Aldrich - 25649

Other Notes
Reagent to introduce the acid labile arginine side-chain protection Pmc1
Packaging
1, 5 g in glass bottle